BDBM50495937 CHEMBL3120491

SMILES: [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(OCCCN3CCOCC3)c1CCCCC2

InChI Key: InChIKey=PLXZPANQGYHHNJ-ZJYDXQDKSA-N

Data: 4 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50495937   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
NS3 Protease (Hepatitis C Virus)	BDBM50495937 (CHEMBL3120491) Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(OCCCN3CCOCC3)c1CCCCC2 |r| Show InChI InChI=1S/C48H66N6O10S/c1-3-33-29-48(33,45(57)52-65(59,60)47(2)19-20-47)51-42(55)38-28-34-30-54(38)44(56)40(31-13-6-4-7-14-31)50-46(58)64-39-27-32(39)15-8-5-9-17-36-41(62-24-12-21-53-22-25-61-26-23-53)35-16-10-11-18-37(35)49-43(36)63-34/h3,10-11,16,18,31-34,38-40H,1,4-9,12-15,17,19-30H2,2H3,(H,50,58)(H,51,55)(H,52,57)/t32-,33-,34-,38+,39-,40+,48-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156T mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...				ACS Med Chem Lett 5: 264-9 (2014) Article DOI: 10.1021/ml400466p BindingDB Entry DOI: 10.7270/Q22R3VNT
					More data for this Ligand-Target Pair
NS3 Protease (Hepatitis C Virus)	BDBM50495937 (CHEMBL3120491) Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(OCCCN3CCOCC3)c1CCCCC2 |r| Show InChI InChI=1S/C48H66N6O10S/c1-3-33-29-48(33,45(57)52-65(59,60)47(2)19-20-47)51-42(55)38-28-34-30-54(38)44(56)40(31-13-6-4-7-14-31)50-46(58)64-39-27-32(39)15-8-5-9-17-36-41(62-24-12-21-53-22-25-61-26-23-53)35-16-10-11-18-37(35)49-43(36)63-34/h3,10-11,16,18,31-34,38-40H,1,4-9,12-15,17,19-30H2,2H3,(H,50,58)(H,51,55)(H,52,57)/t32-,33-,34-,38+,39-,40+,48-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.980	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156V mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...				ACS Med Chem Lett 5: 264-9 (2014) Article DOI: 10.1021/ml400466p BindingDB Entry DOI: 10.7270/Q22R3VNT
					More data for this Ligand-Target Pair
NS3 Protease (Hepatitis C Virus)	BDBM50495937 (CHEMBL3120491) Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(OCCCN3CCOCC3)c1CCCCC2 |r| Show InChI InChI=1S/C48H66N6O10S/c1-3-33-29-48(33,45(57)52-65(59,60)47(2)19-20-47)51-42(55)38-28-34-30-54(38)44(56)40(31-13-6-4-7-14-31)50-46(58)64-39-27-32(39)15-8-5-9-17-36-41(62-24-12-21-53-22-25-61-26-23-53)35-16-10-11-18-37(35)49-43(36)63-34/h3,10-11,16,18,31-34,38-40H,1,4-9,12-15,17,19-30H2,2H3,(H,50,58)(H,51,55)(H,52,57)/t32-,33-,34-,38+,39-,40+,48-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.270	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus genotype 1b NS3/4A protease R155K mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...				ACS Med Chem Lett 5: 264-9 (2014) Article DOI: 10.1021/ml400466p BindingDB Entry DOI: 10.7270/Q22R3VNT
					More data for this Ligand-Target Pair
NS3 Protease (Hepatitis C Virus)	BDBM50495937 (CHEMBL3120491) Show SMILES [H][C@@]12C[C@@]1([H])OC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@]([H])(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1(C)CC1)Oc1nc3ccccc3c(OCCCN3CCOCC3)c1CCCCC2 |r| Show InChI InChI=1S/C48H66N6O10S/c1-3-33-29-48(33,45(57)52-65(59,60)47(2)19-20-47)51-42(55)38-28-34-30-54(38)44(56)40(31-13-6-4-7-14-31)50-46(58)64-39-27-32(39)15-8-5-9-17-36-41(62-24-12-21-53-22-25-61-26-23-53)35-16-10-11-18-37(35)49-43(36)63-34/h3,10-11,16,18,31-34,38-40H,1,4-9,12-15,17,19-30H2,2H3,(H,50,58)(H,51,55)(H,52,57)/t32-,33-,34-,38+,39-,40+,48-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Hepatitis C virus genotype 1b NS3/4A protease D168Y mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as...				ACS Med Chem Lett 5: 264-9 (2014) Article DOI: 10.1021/ml400466p BindingDB Entry DOI: 10.7270/Q22R3VNT
					More data for this Ligand-Target Pair